Investigation on CNT/alumina interface properties using molecular mechanics simulations

Liu, Sen; Hu, Ning; Yamamoto, Go; Cai, Yindi; Zhang, Yajun; Liu, Yaolu; Li, Yuan; Hashida, Toshiyuki; Fukunaga, H.

doi:10.1016/j.carbon.2011.04.059

Cited by 26 publications

(26 citation statements)

References 7 publications

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“…Nevertheless, the pull-out force for ideal CNTs is depending on the CNT diameter. This dependence is linear for uncapped CNTs and was found for different matrix materials, while van der Waals interaction between CNT and matrix was assumed [31,38,42].…”

Section: Resultsmentioning

confidence: 99%

Experimental and computational studies on the role of surface functional groups in the mechanical behavior of interfaces between single-walled carbon nanotubes and metals

et al. 2015

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To study the mechanical interface behavior of single-walled carbon nanotubes (CNTs) embedded in a noble metal, we performed CNTmetal pull-out tests with in situ scanning electron microscope experiments. Molecular dynamics (MD) simulations were conducted to predict forcedisplacement data during pull-out, providing critical forces for failure of the system. In MD simulations, we focused on the influence of carboxylic surface functional groups (SFGs) covalently linked to the CNT. Experimentally obtained maximum forces between 10 and 102 nN in palladium and gold matrices and simulated achievable pulling forces agree very well. The dominant failure mode in the experiment is CNT rupture, although several pull-out failures were also observed. We explain the huge scatter of experimental values with varying embedding length and SFG surface density. From simulation, we found that SFGs act as small anchors in the metal matrix and significantly enhance the maximum forces. This interface reinforcement can lead to tensile stresses sufficiently high to initiate CNT rupture. To qualify the existence of carboxylic SFGs on our CNT material, we performed analytical investigation by means of fluorescence labeling of surface species and discuss the results. With this contribution, we focus on a synergy between computational and experimental approaches involving MD simulations, nano scale testing, and analytics (1) to predict to a good degree of accuracy maximum pull-out forces of single-walled CNTs embedded in a noble metal matrix and (2) to provide valuable input to understand the underlying mechanisms of failure with focus on SFGs. This is of fundamental interest for the design of future mechanical sensors incorporating piezoresistive single-walled CNTs as the sensing element

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Section: Resultsmentioning

confidence: 99%

Experimental and computational studies on the role of surface functional groups in the mechanical behavior of interfaces between single-walled carbon nanotubes and metals

et al. 2015

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“…C-Al = 0.4028 nm, C-O = 0.392 nm [15], C-Al = 0.0038 ev, and C-O = 0.0058 ev [16]. The cohesive stress of the interface of CNTs and alumina is achieved by substituting the above parameters into (7) and (9), respectively. For short fiber reinforcement, there is only one free edge produced on each CNT's end, and the material can be supposed as an infinite along the -axis.…”

Section: The Stress Transfer Efficiency Between Swcnts and Matrixmentioning

confidence: 99%

“…Liu et al [7] used the pull-out model which, based on both van der Waals and electrostatic interaction, numerically studied the interfacial mechanical behavior of CNTs and alumina, but this method is limited to temporal and spatial scales and can only be used to solve the fraction of the interfacial mechanical behavior.…”

Section: Introductionmentioning

confidence: 99%

Multiscale Analysis of the Interfacial Mechanical Behavior for Composite of Carbon Nanotube andα-Alumina

Yan

Wei

2014

Advances in Materials Science and Engineering

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Based on multiscale methods the mechanical behavior for the interface of carbon nanotube andα-alumina is analyzed. The stress transfer between nanotube and alumina is provided by van der Waals interaction. Using cohesive law the relationship between normal stress (shear stress) and displacement is studied, as well as the stress intensity. The stress distribution of the interface is obtained by improved COX model. The strain rate of nanotube-composite is presented when the interfacial slip occurs through the van der Waals interaction.

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“…11. The same rationale was used to obtain the interfacial shear strength by Li et al [30][31][32]. When an atom of C is pulled out of two Cu atoms the oscillatory behavior takes place.…”

Section: Resultsmentioning

confidence: 96%

Interfacial Strength Between Single Wall Carbon Nanotubes and Copper Material: Molecular Dynamics Simulation

Awad

Ladani

2013

Journal of Nanotechnology in Engineering and Medicine

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Due to their promising mechanical and electrical properties, carbon nanotubes (CNTs) have the potential to be employed in many nano/microelectronic applications e.g., through silicon vias (TSVs), interconnects, transistors, etc. In particular, use of CNT bun dles inside annular cylinders of copper (Cu) as TSV is proposed in this study. To evaluate mechanical integrity o f CNT-Cu composite material, a molecular dynamics (MD) simula tion o f the interface between CNT and Cu is conducted. Different arrangements of single wall carbon nanotubes (SWCNTs) have been studied at inteiface of a Cu slab. Pullout forces have been applied to a SWCNT while Cu is spatially fixed. This study is repeated for several different cases where multiple CNT strands are interfaced with Cu slab. The results show similar behavior of the pull-out-displacement curves. After pull-out force reaches a maximum value, it oscillates around an average force with descending ampli tude until the strandls is/are completely pulled-out. A linear relationship between pull out forces and the number of CNT strands was observed. Second order interaction effect was found to be negligible when multiple layers of CNTs were studied at the inteiface of Cu. C-Cu van der Waals (vdW) interaction was found to be much stronger than C-C vdW's interactions. Embedded length has no significance on the average pull-out force. However, the amplitude of oscillations increases as the length of CNTs increases. As expected when one end of CNT strand was fixed, owing to its extraordinary strength, large amount of force was required to pull it out. Finally, an analytical relationship is proposed to determine the inteifacial shear strength between Cu and CNT bundle.

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Investigation on CNT/alumina interface properties using molecular mechanics simulations

Cited by 26 publications

References 7 publications

Experimental and computational studies on the role of surface functional groups in the mechanical behavior of interfaces between single-walled carbon nanotubes and metals

Experimental and computational studies on the role of surface functional groups in the mechanical behavior of interfaces between single-walled carbon nanotubes and metals

Multiscale Analysis of the Interfacial Mechanical Behavior for Composite of Carbon Nanotube andα-Alumina

Interfacial Strength Between Single Wall Carbon Nanotubes and Copper Material: Molecular Dynamics Simulation

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